2-({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid

• ChemBase编号: 232211
• 分子式: C16H17N3O6S
• 平均质量: 379.38768
• 单一同位素质量: 379.08380628
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc([N+](=O)[O-])c(NCC(=O)O)cc1
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C16H17N3O6S/c1-10-3-5-13(11(2)7-10)18-26(24,25)12-4-6-14(17-9-16(20)21)15(8-12)19(22)23/h3-8,17-18H,9H2,1-2H3,(H,20,21)
• InChIKey: DTPDHMMUDKUWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid
• IUPAC传统名: ({4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl}amino)acetic acid
• 别名: [4-(2,4-Dimethyl-phenylsulfamoyl)-2-nitro-phenylamino]-acetic acid

登记号

• MDL号: MFCD04606967
• PubChem SID: 164288121
• PubChem CID: 3357913

理论计算性质

• Acid pKa: 2.4972262
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.13776462
• LogD (pH = 7.4): -0.5274958
• Log P: 3.0284996
• 摩尔折射率: 96.5757 cm^3
• 极化性: 36.057312 Å^3
• 极化表面积: 141.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.85

产品相关信息

• 纯度: 95%